ID: ALA2165267

Max Phase: Preclinical

Molecular Formula: C32H58N12O9

Molecular Weight: 754.89

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C32H58N12O9/c1-17(2)15-21(28(49)41-20(31(52)53)8-5-13-39-32(37)38)42-27(48)19(10-11-24(35)45)40-29(50)23-9-6-14-44(23)30(51)22(16-25(36)46)43-26(47)18(34)7-3-4-12-33/h17-23H,3-16,33-34H2,1-2H3,(H2,35,45)(H2,36,46)(H,40,50)(H,41,49)(H,42,48)(H,43,47)(H,52,53)(H4,37,38,39)/t18-,19-,20-,21-,22-,23-/m0/s1

Standard InChI Key:  WOPXTMYICCIEQV-LLINQDLYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 754.89

Molecular Weight (Monoisotopic): 754.4450

AlogP: -4.09

#Rotatable Bonds: 25

Polar Surface Area: 374.13

Molecular Species: ZWITTERION

HBA: 11

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.07

CX Basic pKa: 13.57

CX LogP: -7.17

CX LogD: -10.44

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.02

Np Likeness Score: 0.22

References

1. Abramson HN..  (2011)  The lipogenesis pathway as a cancer target.,  54  (16): [PMID:21726077] [10.1021/jm2005805]

Source

Source(1):

• Scientific Literature